disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate

C23H12Br2HgNNa2O6S — CID 173364925

IUPACdisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate
SMILESO.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+].c1cscn1
InChIInChI=1S/C20H9Br2O5.C3H3NS.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;1-2-5-3-4-1;;;;/h1-7,24H,(H,25,26);1-3H;;;;1H2/q;;;2*+1;/p-2
InChIKeyZKXDZKYJVHYYHR-UHFFFAOYSA-L
MW836.79 g/mol
LogP-2.97
Rot. Bonds2

About disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate

disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate (PubChem CID 173364925) has the molecular formula C23H12Br2HgNNa2O6S and a molecular weight of 836.79 g/mol. Its IUPAC name is disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate.

Molecular Properties

Compound Namedisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate
PubChem CID173364925
Molecular FormulaC23H12Br2HgNNa2O6S
Molecular Weight836.79 g/mol
Exact Mass835.83
IUPAC Namedisodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate
SMILESO.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+].c1cscn1
InChIInChI=1S/C20H9Br2O5.C3H3NS.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;1-2-5-3-4-1;;;;/h1-7,24H,(H,25,26);1-3H;;;;1H2/q;;;2*+1;/p-2
InChIKeyZKXDZKYJVHYYHR-UHFFFAOYSA-L
XLogP-2.97
TPSA137.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.79
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173175531
disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide
CID 173205137
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CID 173194467
disodium;2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173033510
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;(2R,3R)-2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);hydrate
CID 173164623
disodium;(2S)-2-[[[(4S,4aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-6-aminohexanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173319226
disodium;4-hydroxynaphthalene-1,2-dione;2-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173338053
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CID 169278542
disodium;2-(2,4,5,7-tetrabromo-6-oxo-3H-xanthen-3-id-9-yl)benzoate
CID 59965239
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;azane;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 173114446
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319

Frequently Asked Questions

What is the IUPAC name of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate?
The IUPAC name of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate (CID 173364925) is disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate.
What is the SMILES notation for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate?
The canonical SMILES for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate is O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+].c1cscn1.
What is the InChIKey of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate?
The InChIKey is ZKXDZKYJVHYYHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H9Br2O5.C3H3NS.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;1-2-5-3-4-1;;;;/h1-7,24H,(H,25,26);1-3H;;;;1H2/q;;;2*+1;/p-2.
What are the key properties of disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate?
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate has a molecular weight of 836.79 g/mol, XLogP of -2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate is sourced from PubChem (CID 173364925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).